(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate

C32H46O2 — CID 174761957

IUPAC(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
SMILESCCCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C
InChIInChI=1S/C32H46O2/c1-4-5-6-7-8-9-10-11-12-13-17-26-21-22-27-18-15-19-29-30(24-23-28(26)32(27)29)34-31(33)20-14-16-25(2)3/h15,18-19,21-25,30H,4-14,16-17,20H2,1-3H3
InChIKeyBXJIXXGQGCYNHG-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.74
Rot. Bonds16

About (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate

(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate (PubChem CID 174761957) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate.

Molecular Properties

Compound Name(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
PubChem CID174761957
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate
SMILESCCCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C
InChIInChI=1S/C32H46O2/c1-4-5-6-7-8-9-10-11-12-13-17-26-21-22-27-18-15-19-29-30(24-23-28(26)32(27)29)34-31(33)20-14-16-25(2)3/h15,18-19,21-25,30H,4-14,16-17,20H2,1-3H3
InChIKeyBXJIXXGQGCYNHG-UHFFFAOYSA-N
XLogP9.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-butyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 175291011
(4-hexyl-1H-phenalen-1-yl) pentanoate
CID 174761558
(4-decyl-1H-phenalen-1-yl) pentanoate
CID 175291054
(4-ethyl-1H-phenalen-1-yl) 5-methylhexanoate
CID 174761985
(4-butyl-1H-phenalen-1-yl) hexanoate
CID 174762033
(4-ethyl-1H-phenalen-1-yl) hexanoate
CID 174761488
(4-decyl-1H-phenalen-1-yl) acetate
CID 175378013
[4-(2-methylpropoxy)-1H-phenalen-1-yl] decanoate
CID 174761675
[4-[(2-methylpropan-2-yl)oxy]-1H-phenalen-1-yl] pentanoate
CID 175378011
1H-inden-1-yl hexanoate
CID 19688742
(3-octoxy-1H-phenalen-1-yl) pentanoate
CID 174761586
1H-phenalen-1-yl 5,5-dimethylhexanoate
CID 174761552

Frequently Asked Questions

What is the IUPAC name of (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate?
The IUPAC name of (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate (CID 174761957) is (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate.
What is the SMILES notation for (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate?
The canonical SMILES for (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate is CCCCCCCCCCCCc1ccc2cccc3c2c1C=CC3OC(=O)CCCC(C)C.
What is the InChIKey of (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate?
The InChIKey is BXJIXXGQGCYNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-4-5-6-7-8-9-10-11-12-13-17-26-21-22-27-18-15-19-29-30(24-23-28(26)32(27)29)34-31(33)20-14-16-25(2)3/h15,18-19,21-25,30H,4-14,16-17,20H2,1-3H3.
What are the key properties of (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate?
(4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate has a molecular weight of 462.72 g/mol, XLogP of 9.74, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecyl-1H-phenalen-1-yl) 5-methylhexanoate is sourced from PubChem (CID 174761957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).